3-[[1-(3,4-dimethoxyphenyl)ethenylamino]carbamoyl]-N,N-diethylbenzenesulfonamide

C21H27N3O5S — CID 2692154

IUPAC3-[[1-(3,4-dimethoxyphenyl)ethenylamino]carbamoyl]-N,N-diethylbenzenesulfonamide
SMILESC=C(NNC(=O)c1cccc(S(=O)(=O)N(CC)CC)c1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C21H27N3O5S/c1-6-24(7-2)30(26,27)18-10-8-9-17(13-18)21(25)23-22-15(3)16-11-12-19(28-4)20(14-16)29-5/h8-14,22H,3,6-7H2,1-2,4-5H3,(H,23,25)
InChIKeySSQASSJNYKHJLL-UHFFFAOYSA-N
MW433.53 g/mol
LogP2.64
Rot. Bonds10

About 3-[[1-(3,4-dimethoxyphenyl)ethenylamino]carbamoyl]-N,N-diethylbenzenesulfonamide

3-[[1-(3,4-dimethoxyphenyl)ethenylamino]carbamoyl]-N,N-diethylbenzenesulfonamide (PubChem CID 2692154) has the molecular formula C21H27N3O5S and a molecular weight of 433.53 g/mol. Its IUPAC name is 3-[[1-(3,4-dimethoxyphenyl)ethenylamino]carbamoyl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[1-(3,4-dimethoxyphenyl)ethenylamino]carbamoyl]-N,N-diethylbenzenesulfonamide
PubChem CID2692154
Molecular FormulaC21H27N3O5S
Molecular Weight433.53 g/mol
Exact Mass433.17
IUPAC Name3-[[1-(3,4-dimethoxyphenyl)ethenylamino]carbamoyl]-N,N-diethylbenzenesulfonamide
SMILESC=C(NNC(=O)c1cccc(S(=O)(=O)N(CC)CC)c1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C21H27N3O5S/c1-6-24(7-2)30(26,27)18-10-8-9-17(13-18)21(25)23-22-15(3)16-11-12-19(28-4)20(14-16)29-5/h8-14,22H,3,6-7H2,1-2,4-5H3,(H,23,25)
InChIKeySSQASSJNYKHJLL-UHFFFAOYSA-N
XLogP2.64
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(diethylsulfamoyl)-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]benzamide
CID 4003550
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 2505649
3-[[(3-methoxy-4-propoxybenzoyl)amino]carbamoyl]-N-methyl-N-propan-2-ylbenzenesulfonamide
CID 26621722
3-[[1-[2-(difluoromethoxy)phenyl]ethenylamino]carbamoyl]-N,N-diethylbenzenesulfonamide
CID 2401208
3-[[(3,4-dichlorobenzoyl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide
CID 26654573
N-(5-bromo-2-methoxyphenyl)-3-(diethylsulfamoyl)benzamide
CID 52707757
N,N-diethyl-3-[(3-methylbutanoylamino)carbamoyl]benzenesulfonamide
CID 26654579
3-(diethylsulfamoyl)-N-methylbenzamide
CID 47099917
3-(diethylsulfamoyl)-N-propylbenzamide
CID 2709423
3-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamoyl]-N,N-diethylbenzenesulfonamide
CID 30476036
N,N-diethyl-3-[[(3-phenylmethoxybenzoyl)amino]carbamoyl]benzenesulfonamide
CID 26654618
3,4,5-trimethoxy-N'-(3-methylsulfonylbenzoyl)benzohydrazide
CID 31301682

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3,4-dimethoxyphenyl)ethenylamino]carbamoyl]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 3-[[1-(3,4-dimethoxyphenyl)ethenylamino]carbamoyl]-N,N-diethylbenzenesulfonamide (CID 2692154) is 3-[[1-(3,4-dimethoxyphenyl)ethenylamino]carbamoyl]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 3-[[1-(3,4-dimethoxyphenyl)ethenylamino]carbamoyl]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 3-[[1-(3,4-dimethoxyphenyl)ethenylamino]carbamoyl]-N,N-diethylbenzenesulfonamide is C=C(NNC(=O)c1cccc(S(=O)(=O)N(CC)CC)c1)c1ccc(OC)c(OC)c1.
What is the InChIKey of 3-[[1-(3,4-dimethoxyphenyl)ethenylamino]carbamoyl]-N,N-diethylbenzenesulfonamide?
The InChIKey is SSQASSJNYKHJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5S/c1-6-24(7-2)30(26,27)18-10-8-9-17(13-18)21(25)23-22-15(3)16-11-12-19(28-4)20(14-16)29-5/h8-14,22H,3,6-7H2,1-2,4-5H3,(H,23,25).
What are the key properties of 3-[[1-(3,4-dimethoxyphenyl)ethenylamino]carbamoyl]-N,N-diethylbenzenesulfonamide?
3-[[1-(3,4-dimethoxyphenyl)ethenylamino]carbamoyl]-N,N-diethylbenzenesulfonamide has a molecular weight of 433.53 g/mol, XLogP of 2.64, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3,4-dimethoxyphenyl)ethenylamino]carbamoyl]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 2692154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).